6-Chlorochromone-3-propionic acid - ≥96% , CAS No.890090-65-0

CAS: 890090-65-0 Cat. No.: C468217 Fórmula: C₁₂H₉ClO₄ Peso molecular: 252.65 Número CE: 693-789-1

GRADE & PURITY ≥96%

Synonyms

3-(6-Chloro-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | AKOS002674432 | 6-Chlorochromone-3-propionic acid | 6-Chlorochromone-3-propionic acid, 96% | 3-(6-Chloro-4-oxo-4H-chromen-3-yl)propanoic acid | 3-(6-chloro-4-oxochromen-3-yl)propanoic acid | MFCD0827

Storage

Room temperature

Specifications

Sinónimos

3-(6-Chloro-4-oxo-4H-1-benzopyran-3-yl)propanoic acid | AKOS002674432 | 6-Chlorochromone-3-propionic acid | 6-Chlorochromone-3-propionic acid, 96% | 3-(6-Chloro-4-oxo-4H-chromen-3-yl)propanoic acid | 3-(6-chloro-4-oxochromen-3-yl)propanoic acid | MFCD0827

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%

Nomes e identificadores

Sorrisos canónicos

C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O

IUPAC Name

3-(6-chloro-4-oxochromen-3-yl)propanoic acid

InChIKey

YXTVVBLJYNPMJZ-UHFFFAOYSA-N

INCHI

1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)

SMILES isoméricas

C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O

WGK Alemanha

3

Peso molecular

252.65

Reaxy-Rn

11143761

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11143761&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl chloride - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriedades químicas e físicas

• Peso molecular: 252.650 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.019 Da
• Monoisotopic Mass: 252.019 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 364.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 890090-65-0, the molecular formula is C12H9ClO4, and the molecular weight is 252.65 g/mol. InChIKey YXTVVBLJYNPMJZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.